(1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one

C67H82N2O10S4 — CID 162898301

About (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one

(1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one (PubChem CID 162898301) has the molecular formula C67H82N2O10S4 and a molecular weight of 1203.66 g/mol. Its IUPAC name is (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one.

Molecular Properties

• Compound Name: (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one
• PubChem CID: 162898301
• Molecular Formula: C67H82N2O10S4
• Molecular Weight: 1203.66 g/mol
• Exact Mass: 1202.49
• IUPAC Name: (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one
• SMILES: COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSS[C@]13CC[C@H](C[C@H]1O)[C@@H](CC(=O)CC2)O[C@H]1N[C@H](CCC2(O)CCCCC2)[C@H](CSS[C@@H]3Cc2ccccc2)C[C@@H]2c3c1cc(CO)c1c3[C@H](CC[C@H](C(C)=O)N1)C[C@H]2CO
• InChI: InChI=1S/C67H82N2O10S4/c1-38(72)54-19-14-43-28-44(34-70)51-30-46-36-80-82-59(27-39-9-5-3-6-10-39)67-26-21-42(31-58(67)76)57(79-65(52-29-45(35-71)63(68-54)61(43)62(51)52)69-55(46)22-25-66(77)23-7-4-8-24-66)33-48(74)17-12-41-15-20-56(75)64(78-2)60(41)49-18-13-40-11-16-47(73)32-50(40)53(49)37-81-83-67/h3,5-6,9-11,13,15-16,18,20,29,32,42-44,46,51,54-55,57-59,65,68-71,73,75-77H,4,7-8,12,14,17,19,21-28,30-31,33-37H2,1-2H3/t42-,43-,44+,46+,51+,54-,55-,57-,58-,59-,65-,67-/m1/s1
• InChIKey: QVTKJWGWHXHGAH-LBSWWBQESA-N
• XLogP: 12.99
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1203.66
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one?

The IUPAC name of (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one (CID 162898301) is (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one.

What is the SMILES notation for (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one?

The canonical SMILES for (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one is COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSS[C@]13CC[C@H](C[C@H]1O)[C@@H](CC(=O)CC2)O[C@H]1N[C@H](CCC2(O)CCCCC2)[C@H](CSS[C@@H]3Cc2ccccc2)C[C@@H]2c3c1cc(CO)c1c3[C@H](CC[C@H](C(C)=O)N1)C[C@H]2CO.

What is the InChIKey of (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one?

The InChIKey is QVTKJWGWHXHGAH-LBSWWBQESA-N. The full InChI is InChI=1S/C67H82N2O10S4/c1-38(72)54-19-14-43-28-44(34-70)51-30-46-36-80-82-59(27-39-9-5-3-6-10-39)67-26-21-42(31-58(67)76)57(79-65(52-29-45(35-71)63(68-54)61(43)62(51)52)69-55(46)22-25-66(77)23-7-4-8-24-66)33-48(74)17-12-41-15-20-56(75)64(78-2)60(41)49-18-13-40-11-16-47(73)32-50(40)53(49)37-81-83-67/h3,5-6,9-11,13,15-16,18,20,29,32,42-44,46,51,54-55,57-59,65,68-71,73,75-77H,4,7-8,12,14,17,19,21-28,30-31,33-37H2,1-2H3/t42-,43-,44+,46+,51+,54-,55-,57-,58-,59-,65-,67-/m1/s1.

What are the key properties of (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one?

(1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one has a molecular weight of 1203.66 g/mol, XLogP of 12.99, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,25S,27S,33S,36R,38R,39S,41S,45S,46S,48R,51S)-33-acetyl-45-benzyl-8,17,46-trihydroxy-51-[2-(1-hydroxycyclohexyl)ethyl]-38,53-bis(hydroxymethyl)-16-methoxy-26-oxa-2,3,43,44-tetrathia-32,52-diazadecacyclo[23.20.3.21,48.227,41.228,31.05,14.06,11.015,20.029,39.030,36]tetrapentaconta-5(14),6(11),7,9,12,15(20),16,18,28,30,53-undecaen-23-one is sourced from PubChem (CID 162898301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).